ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate

C27H30N4O4 — CID 86281627

IUPACethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2(c3ccccc3)C(=O)Nc3ccc(-c4c(C)noc4C)cc32)CC1
InChIInChI=1S/C27H30N4O4/c1-4-34-24(32)17-30-12-14-31(15-13-30)27(21-8-6-5-7-9-21)22-16-20(10-11-23(22)28-26(27)33)25-18(2)29-35-19(25)3/h5-11,16H,4,12-15,17H2,1-3H3,(H,28,33)
InChIKeyQKDWTUXDRCOTGA-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.33
Rot. Bonds6

About ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate (PubChem CID 86281627) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate
PubChem CID86281627
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nameethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2(c3ccccc3)C(=O)Nc3ccc(-c4c(C)noc4C)cc32)CC1
InChIInChI=1S/C27H30N4O4/c1-4-34-24(32)17-30-12-14-31(15-13-30)27(21-8-6-5-7-9-21)22-16-20(10-11-23(22)28-26(27)33)25-18(2)29-35-19(25)3/h5-11,16H,4,12-15,17H2,1-3H3,(H,28,33)
InChIKeyQKDWTUXDRCOTGA-UHFFFAOYSA-N
XLogP3.33
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate (CID 86281627) is ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C2(c3ccccc3)C(=O)Nc3ccc(-c4c(C)noc4C)cc32)CC1.
What is the InChIKey of ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate?
The InChIKey is QKDWTUXDRCOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-34-24(32)17-30-12-14-31(15-13-30)27(21-8-6-5-7-9-21)22-16-20(10-11-23(22)28-26(27)33)25-18(2)29-35-19(25)3/h5-11,16H,4,12-15,17H2,1-3H3,(H,28,33).
What are the key properties of ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate has a molecular weight of 474.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 86281627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).